Publication Details (including relevant citation information):
Inter. J. of Quant. Chem. 2007. 107. 5. 1126 -1141.
- A new scheme to predict the behavior of atomic charges in molecules that depend on the environment is described. This method combines some advantages of earlier techniques (i.e., partial equalization of orbital electronegativities; fluctuating charge) and new approaches (i.e., two systems of and p electrons considered separately, with the use of new parameters). This method has avoided mistakes in the concept of dot charges on atoms. The new technique makes it possible to apply Thole’s polarizabilities and van der Waals steric radii of atoms in molecules obtained from natural bond orbital (NBO) steric analysis. The new parameters demonstrate the degree of capability of the polarizabilities of atoms and bonds show the degree of mobility of electrons at creating the bond. The validity of our approximations is proved at a qualitative level. This new method can produce results showing good agreement with the results of ab initio calculations.
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